3-[9-(3-aminopropyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]propan-1-amine

• ChemBase ID: 137783
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: C1C2(COC(O1)CCCN)COC(OC2)CCCN
• Canonical SMILES: NCCCC1OCC2(CO1)COC(OC2)CCCN
• InChI: InChI=1S/C13H26N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-10,14-15H2
• InChIKey: ANOPCGQVRXJHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-(3-aminopropyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]propan-1-amine
• IUPAC Traditional name: 3-[9-(3-aminopropyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]propan-1-amine
• Synonyms: 2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-dipropanamine; 2,4,8,10-四氧杂螺[5.5]十一烷-3,9-二丙胺

Database IDs

• CAS Number: 21587-74-6
• EC Number: 244-461-8
• MDL Number: MFCD00023818
• PubChem SID: 24868920; 162232044
• PubChem CID: 88957

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.801842
• LogD (pH = 7.4): -5.955493
• Log P: -0.75409997
• Molar Refractivity: 71.4101 cm^3
• Polarizability: 29.068167 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H26N2O4

DETAILS

Sigma Aldrich - 454478

Application
Epoxy curing agent